GENERAL INFO

Title: 1-B10I9_to_2-B10I9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305056
Program: Gaussian 16 AS64L-G16RevC.01
Author: Kawa, Sebastian
Formula: B10I9
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2929.39170814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8625 -0.3050 -1.7467 1.9718

Quadrupole moment

XX YY ZZ XY XZ YZ
-332.1330 -327.8134 -327.1372 -1.7070 -2.9006 1.6804

JOB |

Energies

Energy Value Units
SCF Done: -2929.39170814 Eh
Zero-point correction 0.047479 Eh
Thermal correction to Energy 0.071526 Eh
Thermal correction to Enthalpy 0.072470 Eh
Thermal correction to Gibbs Free Energy -0.016161 Eh
Sum of electronic and zero-point Energies -2929.344229 Eh
Sum of electronic and thermal Energies -2929.320182 Eh
Sum of electronic and thermal Enthalpies -2929.319238 Eh
Sum of electronic and thermal Free Energies -2929.407869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8625 -0.3050 -1.7467 1.9718

Quadrupole moment

XX YY ZZ XY XZ YZ
-332.1330 -327.8134 -327.1372 -1.7070 -2.9006 1.6804

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